5-fluoropyridine-3-sulfonyl chloride

• ChemBase ID: 264264
• Molecular Formular: C5H3ClFNO2S
• Molecular Mass: 195.5992232
• Monoisotopic Mass: 194.95570524
• SMILES: S(=O)(=O)(c1cc(F)cnc1)Cl
• Canonical SMILES: Fc1cncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClFNO2S/c6-11(9,10)5-1-4(7)2-8-3-5/h1-3H
• InChIKey: FSAMEVYXVKKALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5-fluoropyridine-3-sulfonyl chloride
• Synonyms: 5-fluoropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 1060802-49-4
• MDL Number: MFCD13189070
• PubChem SID: 164320174
• PubChem CID: 45792531

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8445783
• Log P: 0.8445783
• Molar Refractivity: 38.3117 cm^3
• Polarizability: 15.420226 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8445783

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -1.1

Product Information

• Purity: 95%; 98%